tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H49N3O4 — CID 18046858

About tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046858) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046858
• Molecular Formula: C31H49N3O4
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.37
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C31H49N3O4/c1-10-22-15-14-16-23(20-22)26(27(35)32-24-17-12-11-13-18-24)34(30(4,5)6)28(36)25(19-21(2)3)33-29(37)38-31(7,8)9/h10,14-16,20-21,24-26H,1,11-13,17-19H2,2-9H3,(H,32,35)(H,33,37)
• InChIKey: KWIQTRKAEQYLIK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046858) is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KWIQTRKAEQYLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O4/c1-10-22-15-14-16-23(20-22)26(27(35)32-24-17-12-11-13-18-24)34(30(4,5)6)28(36)25(19-21(2)3)33-29(37)38-31(7,8)9/h10,14-16,20-21,24-26H,1,11-13,17-19H2,2-9H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 527.75 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).